Dear Quantum ESPRESSO users, I was trying to calculate the |psi|^2 calculation (1D) for diamond structure silicon at a single kpoint (gamma point). I have used the semicore pseudopotential that consists of 12 electrons (anyone can use non-semicore pseudopotential with 4 electrons too). After scf and pp.x post processing calculations done (both shows JOB DONE in the output files - indicating successful job run), I see that there are twelve band files generated for 1D plot (|psi|^2 vs r). My concern is, I see that the distance (r) column of first band file extends from 0 to 41.45 alat, while the other bands (2-12) extend from 0 to 1 alat. I am not sure why they are showing full data set for the first band file only and stopping at exactly 1 alat for the other bands. Could you please inform me the possible reason for this, and way to solve it so that I can get the full data set (r value from 0 to 41.45 alat) for all twelve bands?
I am sending the scf and pp.x input files, and their outputs below for convenience.
Hope to get your cordial cooperation to solve this.
SCF (pw.x) input file:
&control
prefix = 'silicon'
calculation = 'scf'
restart_mode = 'from_scratch'
wf_collect = .false.
tstress = .true.
tprnfor = .true.
outdir = './'
wfcdir = './'
pseudo_dir = './'
verbosity = 'low'
/
&system
ibrav = 2
celldm(1) = 10.33517
nat = 2
ntyp = 1
ecutwfc = 150,
occupations='smearing',
smearing='gaussian',
degauss=0.022,
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
mixing_mode = 'plain'
mixing_beta = 0.7
mixing_ndim = 8
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
/
ATOMIC_SPECIES
Si 28.086 Si.upf
ATOMIC_POSITIONS crystal
Si -0.125000000 -0.125000000 -0.125000000
Si 0.125000000 0.125000000 0.125000000
K_POINTS automatic
8 8 8 0 0 0
Post-processing (pp.x) input file:
&INPUTPP
prefix="silicon"
outdir="./"
filplot="psi2_e3_f"
plot_num=7
kband(1)=1
kband(2)=12
kpoint(1)=1
/
&PLOT
nfile = 1
iflag = 1
output_format = 0
fileout = ".gnu"
x0(1)=0.375
x0(2)=0.125
x0(3)=0.625
e1(1)=12.5
e1(2)=37.5
e1(3)=-12.5
nx=10000
/
First 10 lines of band-1 file (extends from 0 to 41.45 alat, with 10000 data row): more psi2_e3_f_K001_B001.gnu
0.0000000000 0.5774665488
0.0041461956 0.5739151472
0.0082923912 0.5633830748
0.0124385868 0.5462309811
0.0165847824 0.5230407530
0.0207309780 0.4945872344
0.0248771736 0.4618000344
0.0290233693 0.4257172175
0.0331695649 0.3874334770
0.0373157605 0.3480461457
Last 10 lines of band-1 file (extends from 0 to 41.45 alat, with 10000 data row): cat psi2_e3_f_K001_B001.gnu
41.4204941190 0.0000000001
41.4246403146 0.0000000001
41.4287865102 0.0000000000
41.4329327058 0.0000000000
41.4370789014 0.0000000000
41.4412250970 0.0000000000
41.4453712926 0.0000000000
41.4495174882 0.0000000000
41.4536636838 0.0000000000
41.4578098794 0.0000000000
First 10 lines of band-2 file (extends from 0 to 1 alat, with 10000 data row): more psi2_e3_f_K001_B002.gnu
0.0000000000 -0.0000000000
0.0001000100 0.0000000712
0.0002000200 0.0000002849
0.0003000300 0.0000006413
0.0004000400 0.0000011403
0.0005000500 0.0000017822
0.0006000600 0.0000025670
0.0007000700 0.0000034948
0.0008000800 0.0000045656
0.0009000900 0.0000057795
Last 10 lines of band-2 file (extends from 0 to 1 alat, with 10000 data row): cat psi2_e3_f_K001_B002.gnu
0.9990999100 0.0070165649
0.9991999200 0.0070205456
0.9992999300 0.0070245267
0.9993999400 0.0070285081
0.9994999500 0.0070324898
0.9995999600 0.0070364717
0.9996999700 0.0070404539
0.9997999800 0.0070444361
0.9998999900 0.0070484185
1.0000000000 0.0070524009
For B003-B012.gnu files, the data stops at 1 alat, similarly like psi2_e3_f_K001_B002.gnu file. They should stop at 41.45 alat, similarly like psi2_e3_f_K001_B001.gnu file to make a consistent calculation output.
[The full output data is not supported here to paste (due to character limit). So I pasted here the first and last 10 lines for each of the two files, and mentioned the number of data row for both files.]
